Conceptual density functional theory and its application in the chemical domain / edited by Nazmul Islam, PhD, Savas Kaya, PhD.
"In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principlessuch as th...
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Full Text (via Taylor & Francis) |
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| Other Authors: | , |
| Format: | eBook |
| Language: | English |
| Published: |
Oakeville, ON, Canada ; Waretown, NJ :
Apple Academic Press Inc.,
2018.
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| Subjects: |
MARC
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| 245 | 0 | 0 | |a Conceptual density functional theory and its application in the chemical domain / |c edited by Nazmul Islam, PhD, Savas Kaya, PhD. |
| 264 | 1 | |a Oakeville, ON, Canada ; |a Waretown, NJ : |b Apple Academic Press Inc., |c 2018. | |
| 300 | |a 1 online resource (xvii, 403 pages) | ||
| 336 | |a text |b txt |2 rdacontent. | ||
| 337 | |a computer |b c |2 rdamedia. | ||
| 338 | |a online resource |b cr |2 rdacarrier. | ||
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a Safi Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods Nazmul Islam, Savaş Kaya, and Dulal C. Ghosh Molecular Similarity from Manifold Learning on D2-Property Images Farnaz Heidar-Zadeh and Paul W. Ayers. | |
| 505 | 0 | 0 | |t Chapter 1 The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness / |r Nazmul Islam -- |t chapter 2 Density Functional Theory for Chemical Reactivity / |r Ramón Alain Miranda-Quintana -- |t chapter 3 Computing the Unconstrained Local Hardness / |r Rogelio Cuevas-Saavedra -- |t chapter 4 Grand-Canonical Interpolation Models / |r Ramón Alain Miranda-Quintana -- |t chapter 5 Chemical Equalization Principles and Their New Applications / |r Savaş Kaya -- |t chapter 6 Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules / |r Sourav Kr. Saha and Priyabrata Banerjee -- |t chapter 7 Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies / |r Ime Bassey Obot -- |t chapter 8 Phase Description of Reactive Systems / |r Roman F. Nalewajski -- |t chapter 9 Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects / |r Ahmed A.K. Mohammed -- |t chapter 10 A Statistical Perspective on Molecular Similarity / |r Farnaz Heidar-Zadeh -- |t chapter 11 Modeling Chemical Reactions with Computers / |r Yuli Liu -- |t chapter 12 Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory / |r Zaki S. Safi -- |t chapter 13 Tautomerism and Density Functional Theory / |r Zaki S. Safi -- |t chapter 14 Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods / |r Nazmul Islam -- |t chapter 15 Molecular Similarity from Manifold Learning on D2-Property Images / |r Farnaz Heidar-Zadeh. |
| 520 | 2 | |a "In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principlessuch as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principlesare broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists."--Provided by publisher. | |
| 588 | 0 | |a Online resource; title from digital title page (viewed on July 19, 2018) | |
| 650 | 0 | |a Density functionals. |0 http://id.loc.gov/authorities/subjects/sh85036851. | |
| 650 | 0 | |a Quantum chemistry. |0 http://id.loc.gov/authorities/subjects/sh85109456. | |
| 650 | 0 | |a Chemistry. |0 http://id.loc.gov/authorities/subjects/sh85022986. | |
| 650 | 7 | |a Chemistry. |2 fast |0 (OCoLC)fst00853344. | |
| 650 | 7 | |a Density functionals. |2 fast |0 (OCoLC)fst00890362. | |
| 650 | 7 | |a Quantum chemistry. |2 fast |0 (OCoLC)fst01085086. | |
| 700 | 1 | |a Islam, Nazmul, |e editor. |0 http://id.loc.gov/authorities/names/no2015036804 |1 http://isni.org/isni/0000000485184274. | |
| 700 | 1 | |a Kaya, Savaş, |e editor. |0 http://id.loc.gov/authorities/names/n2018027104. | |
| 776 | 0 | 8 | |i Print version: |t Conceptual density functional theory and its application in the chemical domain. |d Toronto : Apple Academic Press, 2018 |z 9781771886659 |w (DLC) 2018018030. |
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